Found 1 result

Search term: JPFYOLTUXKJVIK (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-{(2E)-3-[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamide | C19H19N7O6

N-{(2E)-3-[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamide

  • Molecular FormulaC19H19N7O6
  • Average mass441.397 Da
  • Monoisotopic mass441.139679 Da
  • ChemSpider ID9255856
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[(2E)-3-[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl]-2,3-dihydroxy-5-nitro- [ACD/Index Name]
N-{(2E)-3-[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamid [German] [ACD/IUPAC Name]
N-{(2E)-3-[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tetrahydro-2-furanyl]-2-propen-1-yl}-2,3-dihydroxy-5-nitrobenzamide [ACD/IUPAC Name]
N-{(2E)-3-[(2S,5R)-5-(6-Amino-9H-purin-9-yl)tétrahydro-2-furanyl]-2-propén-1-yl}-2,3-dihydroxy-5-nitrobenzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 15.58
ACD/KOC (pH 5.5): 199.72
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 194 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 84.5±7.0 dyne/cm
Molar Volume: 254.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-021  (Modified Grain method)
    Subcooled liquid VP: 4.63E-018 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.01
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36101 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.711E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -27.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0930
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9691  (months      )
   Biowin4 (Primary Survey Model) :   3.2692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5308
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9834
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.17E-016 Pa (4.63E-018 mm Hg)
  Log Koa (Koawin est  ): 29.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+009 
       Octanol/air (Koa) model:  7.11E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.2946 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.8946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.806 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.115 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4295
      Log Koc:  3.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.971 (BCF = 9.35)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.841E+025  hours   (4.1E+024 days)
    Half-Life from Model Lake : 1.074E+027  hours   (4.473E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.57e-011       0.628        1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement